3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-3.3744 2.5265 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 -2.5488 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 -2.5764 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 -0.4368 0.3207 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1704 1.7896 0.1586 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 1.6445 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 0.1601 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5436 -0.3535 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 1.6496 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4903 -0.1765 1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -0.0719 -2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 -1.8490 -0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 0.5621 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8443 0.4614 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4929 -0.7669 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 0.4168 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8830 -0.7806 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 1.5914 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0695 0.4360 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 -2.0203 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6236 0.3426 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 0.1693 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 0.1308 1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 -1.2441 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0228 0.3501 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8084 -0.6055 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -0.4054 -3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 0.9956 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9180 -2.4326 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2990 -2.2279 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 -2.0598 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6796 2.6736 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4207 -1.7244 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 2.5576 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4421 1.3521 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4677 -0.3919 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3057 -0.5849 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7178 0.3599 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 1.1818 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0193 -3.3914 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 20 1 0 0 0 0
2 40 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 13 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
4.2 InChI
InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
4.3 InChIKey
XVOKUMIPKHGGTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
